7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C13H11BrN6O3 — CID 3334979

IUPAC7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(C)c1cc(Nc2ccc(Br)cn2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN6O3/c1-19(2)9-5-8(16-10-4-3-7(14)6-15-10)11-12(18-23-17-11)13(9)20(21)22/h3-6H,1-2H3,(H,15,16)
InChIKeyJSSOXWAFERMUEL-UHFFFAOYSA-N
MW379.17 g/mol
LogP3.10
Rot. Bonds4

About 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 3334979) has the molecular formula C13H11BrN6O3 and a molecular weight of 379.17 g/mol. Its IUPAC name is 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID3334979
Molecular FormulaC13H11BrN6O3
Molecular Weight379.17 g/mol
Exact Mass378.01
IUPAC Name7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCN(C)c1cc(Nc2ccc(Br)cn2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN6O3/c1-19(2)9-5-8(16-10-4-3-7(14)6-15-10)11-12(18-23-17-11)13(9)20(21)22/h3-6H,1-2H3,(H,15,16)
InChIKeyJSSOXWAFERMUEL-UHFFFAOYSA-N
XLogP3.10
TPSA110.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine with MolForge

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Related Compounds

2-[[7-[(5-bromo-2-pyridinyl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
CID 3517782
N-(5-bromo-2-pyridinyl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3826521
N-(4-bromo-2-methylphenyl)-5-nitropyridin-2-amine
CID 4764031
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703
2-[[7-[(4,6-dichloropyrimidin-5-yl)amino]-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3343197
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
2-[[7-(2,5-dimethoxyanilino)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 3716085
N-(5-bromo-2-pyridinyl)nitramide
CID 1237179
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3624411
2-[[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 23493311
7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3758031

Frequently Asked Questions

What is the IUPAC name of 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 3334979) is 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CN(C)c1cc(Nc2ccc(Br)cn2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is JSSOXWAFERMUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN6O3/c1-19(2)9-5-8(16-10-4-3-7(14)6-15-10)11-12(18-23-17-11)13(9)20(21)22/h3-6H,1-2H3,(H,15,16).
What are the key properties of 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 379.17 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(5-bromo-2-pyridinyl)-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 3334979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).